[DFTB-Plus-User] input for SkProgs to generate SK files

[Huy Pham]

Hello,

I am trying to use SkProgs package (https://github.com/dftbplus/skprogs) to
generate Slater-Koster files for Mg, B, and O. I have used file skdef.hsd
in the folder examples and wanted to add parameters for Mg and B. My
question is how to select appropriate values for Mg and B?
The values in red below are for O.

      DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 }
      WaveCompressions = SingleAtomCompressions {
        S = PowerCompression { Power = 2; Radius = 2.3 }
        P = PowerCompression { Power = 2; Radius = 2.3 }
      }


    Calculator = SlaterAtom {
      Exponents {
        S = 0.5 1.26 3.17 8.0
        P = 0.5 1.26 3.17 8.0
      }
      MaxPowers {
        S = 3
        P = 3
      }
    }


Best,

Huy

-- 

C. Huy Pham, Ph.D.

Staff Scientist

Lawrence Livermore National Laboratory

Physical and Life Sciences Directorate

Materials Science Division, L-287

7000 East Ave, Livermore, CA 94550
Phone: (925) 422-7881
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